FMODB ID: J3GN9
Calculation Name: 2V0X-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2V0X
Chain ID: A
UniProt ID: Q61033
Base Structure: X-ray
Registration Date: 2023-06-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 195 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1757116.292369 |
---|---|
FMO2-HF: Nuclear repulsion | 1681613.429442 |
FMO2-HF: Total energy | -75502.862927 |
FMO2-MP2: Total energy | -75719.499723 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:465:HIS)
Summations of interaction energy for
fragment #1(A:465:HIS)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-4.381 | -1.047 | 0.19 | -1.331 | -2.193 | 0.008 |
Interaction energy analysis for fragmet #1(A:465:HIS)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 467 | LEU | 0 | -0.059 | -0.013 | 3.595 | -4.090 | -1.286 | 0.065 | -1.174 | -1.695 | 0.008 |
4 | A | 468 | THR | 0 | -0.011 | -0.019 | 5.376 | 0.443 | 0.485 | -0.001 | -0.005 | -0.036 | 0.000 |
5 | A | 469 | THR | 0 | -0.015 | -0.048 | 8.931 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 470 | LEU | 0 | -0.033 | -0.011 | 12.522 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 471 | GLY | 0 | -0.013 | 0.005 | 15.768 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 472 | VAL | 0 | 0.013 | 0.002 | 15.958 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 473 | GLU | -1 | -0.975 | -0.971 | 11.071 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 489 | PRO | 0 | -0.022 | -0.016 | 31.379 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 490 | SER | 0 | -0.012 | -0.010 | 29.970 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 491 | PHE | 0 | 0.022 | 0.010 | 24.643 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 492 | PRO | 0 | -0.010 | -0.001 | 26.697 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 493 | LEU | 0 | -0.004 | -0.003 | 27.859 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 494 | HIS | 0 | 0.083 | 0.035 | 21.248 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 495 | GLU | -1 | -0.857 | -0.939 | 26.042 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 496 | SER | 0 | 0.008 | -0.009 | 24.290 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 497 | ILE | 0 | -0.013 | 0.004 | 26.501 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 498 | LEU | 0 | -0.002 | 0.004 | 28.778 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 499 | LYS | 1 | 0.874 | 0.943 | 29.213 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 500 | VAL | 0 | 0.029 | 0.020 | 28.597 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 501 | VAL | 0 | 0.004 | -0.008 | 31.441 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 502 | GLU | -1 | -0.907 | -0.942 | 34.390 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 503 | GLU | -1 | -0.841 | -0.918 | 31.905 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 504 | GLU | -1 | -0.808 | -0.892 | 34.958 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 505 | TRP | 0 | -0.069 | -0.054 | 37.432 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 506 | GLN | 0 | -0.068 | -0.029 | 38.427 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 507 | GLN | 0 | -0.073 | -0.052 | 41.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 508 | ILE | 0 | 0.009 | 0.020 | 42.347 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 509 | ASP | -1 | -0.853 | -0.898 | 43.792 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 510 | ARG | 1 | 0.812 | 0.908 | 37.184 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 511 | GLN | 0 | -0.036 | -0.027 | 42.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 512 | LEU | 0 | 0.008 | 0.022 | 39.048 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 513 | PRO | 0 | 0.011 | 0.003 | 34.541 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 514 | SER | 0 | 0.021 | 0.017 | 36.016 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 515 | VAL | 0 | 0.064 | 0.024 | 31.737 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 516 | ALA | 0 | -0.028 | -0.018 | 31.912 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 517 | CYS | 0 | -0.040 | -0.031 | 31.085 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 518 | ARG | 1 | 0.966 | 0.994 | 26.951 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 519 | TYR | 0 | -0.012 | -0.021 | 25.189 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 520 | PRO | 0 | 0.016 | 0.026 | 28.782 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 521 | VAL | 0 | 0.047 | 0.036 | 31.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 522 | SER | 0 | -0.005 | -0.004 | 31.367 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 523 | SER | 0 | 0.000 | -0.008 | 33.785 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 524 | ILE | 0 | 0.029 | 0.005 | 37.514 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 525 | GLU | -1 | -0.935 | -0.967 | 40.563 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 526 | ALA | 0 | 0.032 | 0.016 | 37.088 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 527 | ALA | 0 | 0.024 | 0.008 | 39.100 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 528 | ARG | 1 | 0.944 | 0.969 | 40.319 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 529 | ILE | 0 | -0.041 | -0.017 | 40.900 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 530 | LEU | 0 | -0.014 | -0.001 | 36.381 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 531 | SER | 0 | -0.078 | -0.020 | 40.693 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 532 | VAL | 0 | 0.046 | 0.009 | 43.407 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 533 | PRO | 0 | -0.042 | -0.005 | 45.846 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 534 | LYS | 1 | 0.949 | 0.960 | 48.704 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 535 | VAL | 0 | 0.000 | 0.007 | 51.943 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 536 | ASP | -1 | -0.890 | -0.943 | 55.365 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 537 | ASP | -1 | -0.870 | -0.950 | 57.203 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 538 | GLU | -1 | -0.927 | -0.969 | 59.967 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 539 | ILE | 0 | -0.036 | -0.022 | 59.290 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 540 | LEU | 0 | 0.006 | 0.003 | 58.111 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 541 | GLY | 0 | 0.024 | 0.020 | 62.239 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 542 | PHE | 0 | -0.103 | -0.049 | 65.195 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 543 | ILE | 0 | -0.054 | -0.015 | 61.995 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 544 | SER | 0 | -0.096 | -0.037 | 64.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 556 | SER | 0 | 0.023 | -0.010 | 67.259 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 557 | THR | 0 | -0.028 | -0.019 | 62.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 558 | GLU | -1 | -0.724 | -0.823 | 61.813 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 559 | SER | 0 | 0.008 | -0.001 | 60.247 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 560 | CYS | 0 | -0.060 | -0.031 | 58.303 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 561 | ASP | -1 | -0.828 | -0.928 | 57.082 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 562 | LYS | 1 | 0.857 | 0.924 | 56.282 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 563 | HIS | 1 | 0.855 | 0.934 | 53.356 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 564 | LEU | 0 | -0.014 | -0.020 | 52.366 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 565 | ASP | -1 | -0.878 | -0.929 | 51.898 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 566 | LEU | 0 | 0.028 | 0.022 | 48.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 567 | ALA | 0 | -0.031 | -0.018 | 47.976 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 568 | LEU | 0 | 0.000 | 0.001 | 46.936 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 569 | CYS | 0 | 0.004 | 0.013 | 46.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 570 | ARG | 1 | 0.871 | 0.914 | 43.779 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 571 | SER | 0 | -0.039 | -0.037 | 42.416 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 572 | TYR | 0 | -0.050 | -0.016 | 41.843 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 573 | GLU | -1 | -0.886 | -0.954 | 40.399 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 574 | ALA | 0 | -0.040 | -0.018 | 38.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 575 | ALA | 0 | 0.022 | 0.001 | 36.866 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 576 | ALA | 0 | 0.000 | 0.011 | 36.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 577 | SER | 0 | -0.015 | -0.025 | 34.689 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 578 | ALA | 0 | 0.019 | 0.015 | 32.605 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 579 | LEU | 0 | -0.002 | 0.011 | 32.076 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 580 | GLN | 0 | -0.072 | -0.054 | 32.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 581 | ILE | 0 | 0.032 | 0.016 | 27.359 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 582 | ALA | 0 | 0.019 | 0.024 | 27.833 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 583 | ALA | 0 | -0.029 | -0.021 | 28.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 584 | HIS | 0 | -0.032 | -0.031 | 25.797 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 585 | THR | 0 | -0.007 | -0.014 | 23.663 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 586 | ALA | 0 | -0.032 | -0.005 | 23.720 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 587 | PHE | 0 | -0.032 | -0.012 | 23.448 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 588 | VAL | 0 | 0.057 | 0.027 | 19.174 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 589 | ALA | 0 | 0.017 | 0.014 | 19.888 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 590 | LYS | 1 | 0.880 | 0.927 | 20.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 591 | SER | 0 | -0.035 | -0.009 | 19.594 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 592 | LEU | 0 | 0.052 | 0.030 | 14.258 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 593 | GLN | 0 | 0.022 | 0.014 | 16.211 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 594 | ALA | 0 | -0.021 | -0.016 | 18.191 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 595 | ASP | -1 | -0.795 | -0.881 | 13.906 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 596 | ILE | 0 | 0.001 | -0.001 | 13.191 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 597 | SER | 0 | -0.037 | -0.014 | 14.565 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 598 | GLN | 0 | 0.013 | 0.013 | 15.546 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 599 | ALA | 0 | 0.018 | -0.004 | 10.786 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 600 | ALA | 0 | -0.007 | 0.000 | 12.839 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 601 | GLN | 0 | -0.023 | -0.026 | 14.628 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 602 | ILE | 0 | -0.048 | -0.011 | 12.792 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 603 | ILE | 0 | -0.014 | -0.013 | 9.353 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 604 | ASN | 0 | -0.043 | -0.012 | 13.137 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 605 | SER | 0 | -0.083 | -0.036 | 16.770 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 606 | ASP | -1 | -0.867 | -0.919 | 17.469 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 607 | PRO | 0 | 0.011 | 0.016 | 12.947 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 608 | SER | 0 | -0.027 | -0.032 | 13.308 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 609 | ASP | -1 | -0.932 | -0.953 | 12.775 | 0.765 | 0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 610 | ALA | 0 | -0.012 | -0.026 | 7.567 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 611 | GLN | 0 | 0.027 | -0.003 | 7.217 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 612 | GLN | 0 | 0.012 | 0.024 | 9.097 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 613 | ALA | 0 | 0.058 | 0.021 | 9.039 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 614 | LEU | 0 | 0.014 | -0.006 | 2.797 | -0.586 | -0.098 | 0.126 | -0.152 | -0.462 | 0.000 |
125 | A | 615 | ARG | 1 | 0.919 | 0.968 | 6.229 | -0.973 | -0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 616 | ILE | 0 | -0.075 | -0.041 | 8.914 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 617 | LEU | 0 | 0.051 | 0.019 | 6.340 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 618 | ASN | 0 | 0.020 | 0.033 | 7.002 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 619 | ARG | 1 | 0.823 | 0.888 | 8.037 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 620 | THR | 0 | -0.043 | -0.026 | 9.794 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 621 | TYR | 0 | 0.012 | 0.013 | 8.336 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 622 | ASP | -1 | -0.824 | -0.881 | 10.451 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 623 | ALA | 0 | 0.013 | 0.001 | 13.135 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 624 | ALA | 0 | -0.033 | -0.024 | 13.298 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 625 | SER | 0 | 0.012 | -0.008 | 14.088 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 626 | TYR | 0 | 0.030 | 0.017 | 15.959 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 627 | LEU | 0 | -0.045 | -0.023 | 17.906 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 628 | CYS | 0 | -0.020 | -0.004 | 18.501 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 629 | ASP | -1 | -0.886 | -0.949 | 20.052 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 630 | ALA | 0 | -0.008 | -0.008 | 22.212 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 631 | ALA | 0 | -0.019 | -0.004 | 23.537 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 632 | PHE | 0 | -0.025 | -0.031 | 22.406 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 633 | ASP | -1 | -0.841 | -0.895 | 26.549 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 634 | GLU | -1 | -0.884 | -0.941 | 28.180 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 635 | VAL | 0 | -0.042 | -0.019 | 28.896 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 636 | ARG | 1 | 0.818 | 0.878 | 29.663 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 637 | MET | 0 | 0.015 | 0.013 | 32.639 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 638 | SER | 0 | 0.022 | 0.002 | 33.559 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 639 | ALA | 0 | -0.019 | -0.002 | 35.217 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 640 | CYS | 0 | -0.003 | 0.001 | 36.438 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 641 | ALA | 0 | 0.052 | 0.031 | 38.621 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 642 | MET | 0 | -0.043 | -0.023 | 38.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 643 | GLY | 0 | 0.017 | 0.016 | 41.230 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 644 | SER | 0 | 0.017 | -0.002 | 42.844 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 645 | SER | 0 | 0.012 | 0.013 | 44.493 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 646 | THR | 0 | -0.061 | -0.046 | 44.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 647 | MET | 0 | 0.011 | 0.013 | 47.163 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 648 | GLY | 0 | 0.043 | 0.013 | 48.990 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 649 | ARG | 1 | 0.946 | 0.960 | 48.324 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 650 | ARG | 1 | 0.767 | 0.878 | 47.238 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 651 | TYR | 0 | 0.021 | -0.001 | 51.904 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 652 | LEU | 0 | 0.017 | 0.004 | 55.014 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 653 | TRP | 0 | -0.030 | -0.018 | 55.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 654 | LEU | 0 | -0.034 | -0.009 | 56.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 655 | LYS | 1 | 0.877 | 0.921 | 59.420 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 656 | ASP | -1 | -0.827 | -0.880 | 61.517 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 657 | CYS | 0 | -0.037 | 0.022 | 61.700 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 658 | LYS | 1 | 0.966 | 0.968 | 64.978 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 659 | ILE | 0 | 0.043 | 0.017 | 61.281 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 660 | SER | 0 | 0.033 | 0.016 | 63.279 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 661 | PRO | 0 | 0.073 | 0.010 | 61.661 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 662 | ALA | 0 | 0.025 | 0.028 | 59.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 663 | SER | 0 | 0.049 | 0.015 | 58.303 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 664 | LYS | 1 | 0.812 | 0.899 | 57.570 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 665 | ASN | 0 | 0.025 | 0.019 | 54.631 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 666 | LYS | 1 | 0.875 | 0.931 | 52.765 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 667 | LEU | 0 | -0.006 | -0.013 | 52.599 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 668 | THR | 0 | -0.032 | -0.036 | 51.961 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 669 | VAL | 0 | 0.015 | 0.014 | 49.347 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 670 | ALA | 0 | -0.025 | 0.014 | 47.965 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 671 | PRO | 0 | 0.084 | 0.051 | 43.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 672 | PHE | 0 | -0.059 | -0.017 | 42.345 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 673 | LYS | 1 | 0.929 | 0.954 | 41.096 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 674 | GLY | 0 | 0.080 | 0.057 | 41.189 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 675 | GLY | 0 | -0.009 | -0.002 | 42.501 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 676 | THR | 0 | -0.027 | -0.026 | 44.881 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 677 | LEU | 0 | -0.011 | 0.005 | 47.425 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 678 | PHE | 0 | 0.055 | 0.012 | 49.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 679 | GLY | 0 | -0.003 | 0.026 | 47.539 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 680 | GLY | 0 | -0.014 | -0.024 | 48.386 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 681 | GLU | -1 | -0.845 | -0.894 | 51.462 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 682 | VAL | 0 | 0.015 | -0.007 | 53.003 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 683 | HIS | 0 | 0.020 | 0.005 | 55.515 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 684 | LYS | 1 | 0.855 | 0.936 | 57.192 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 685 | VAL | 0 | 0.010 | 0.011 | 59.004 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |